5-{1-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 454870
• Molecular Formular: C18H18N6O2S
• Molecular Mass: 382.43952
• Monoisotopic Mass: 382.12119485
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N6O2S/c19-17(26)15-9-8-14(27-15)13-7-4-10-23(13)16(25)11-24-21-18(20-22-24)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,19,26)
• InChIKey: ZHLQEXKMBPSSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.415635
• LogD (pH = 7.4): 2.4156349
• Log P: 2.415635
• Molar Refractivity: 123.9126 cm^3
• Polarizability: 38.336216 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.22
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5